3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine

C9H9ClN4S — CID 115000535

IUPAC3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine
SMILESClc1nncc(NCCc2ccsc2)n1
InChIInChI=1S/C9H9ClN4S/c10-9-13-8(5-12-14-9)11-3-1-7-2-4-15-6-7/h2,4-6H,1,3H2,(H,11,13,14)
InChIKeyTVQXUKHEVSKCTD-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.24
Rot. Bonds4

About 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine

3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine (PubChem CID 115000535) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine
PubChem CID115000535
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine
SMILESClc1nncc(NCCc2ccsc2)n1
InChIInChI=1S/C9H9ClN4S/c10-9-13-8(5-12-14-9)11-3-1-7-2-4-15-6-7/h2,4-6H,1,3H2,(H,11,13,14)
InChIKeyTVQXUKHEVSKCTD-UHFFFAOYSA-N
XLogP2.24
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine (CID 115000535) is 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine is Clc1nncc(NCCc2ccsc2)n1.
What is the InChIKey of 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine?
The InChIKey is TVQXUKHEVSKCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c10-9-13-8(5-12-14-9)11-3-1-7-2-4-15-6-7/h2,4-6H,1,3H2,(H,11,13,14).
What are the key properties of 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine?
3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine has a molecular weight of 240.72 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-thiophen-3-ylethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 115000535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).